11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C97H77N3OS — CID 171607380

About 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171607380) has the molecular formula C97H77N3OS and a molecular weight of 1340.82 g/mol. Its IUPAC name is 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171607380
• Molecular Formula: C97H77N3OS
• Molecular Weight: 1340.82 g/mol
• Exact Mass: 1339.63
• IUPAC Name: 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc3oc4ccccc4c3c1-c1ccccc1)c1cc(C(C)(C)C)cc3c1C2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1c(-c2ccccc2)cc2sc3ccccc3c2c1-c1ccccc1
• InChI: InChI=1S/C97H77N3OS/c1-95(2,3)65-50-64(51-66(53-65)96(4,5)6)63-46-49-79-76(52-63)89-71-48-47-68(98-77-42-26-22-38-69(77)70-39-23-27-43-78(70)98)56-80(71)100(93-74(59-30-14-10-15-31-59)57-84-90(72-40-24-28-44-83(72)101-84)87(93)61-34-18-12-19-35-61)82-55-67(97(7,8)9)54-81(92(82)89)99(79)94-75(60-32-16-11-17-33-60)58-86-91(73-41-25-29-45-85(73)102-86)88(94)62-36-20-13-21-37-62/h10-58,89H,1-9H3/i22D,23D,26D,27D,38D,39D,42D,43D
• InChIKey: GSMNXWYCVPAOFW-KFKIZFNLSA-N
• XLogP: 28.03
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.82
LogP ≤ 5	28.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171607380) is 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc3oc4ccccc4c3c1-c1ccccc1)c1cc(C(C)(C)C)cc3c1C2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1c(-c2ccccc2)cc2sc3ccccc3c2c1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is GSMNXWYCVPAOFW-KFKIZFNLSA-N. The full InChI is InChI=1S/C97H77N3OS/c1-95(2,3)65-50-64(51-66(53-65)96(4,5)6)63-46-49-79-76(52-63)89-71-48-47-68(98-77-42-26-22-38-69(77)70-39-23-27-43-78(70)98)56-80(71)100(93-74(59-30-14-10-15-31-59)57-84-90(72-40-24-28-44-83(72)101-84)87(93)61-34-18-12-19-35-61)82-55-67(97(7,8)9)54-81(92(82)89)99(79)94-75(60-32-16-11-17-33-60)58-86-91(73-41-25-29-45-85(73)102-86)88(94)62-36-20-13-21-37-62/h10-58,89H,1-9H3/i22D,23D,26D,27D,38D,39D,42D,43D.

What are the key properties of 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1340.82 g/mol, XLogP of 28.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171607380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).